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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca5P12Rh19 by Materials Project

Ca5Rh19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to ten Rh and six P atoms. There are a spread of Ca–Rh bond distances ranging from 3.06–3.36 Å. All Ca–P bond lengths are 3.04 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Rh and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.20 Å) Ca–Rh bond lengths. All Ca–P bond lengths are 2.98 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are a spread of Rh–Rh bond distances ranging from 2.79–2.91 Å. There are one shorter (2.40 Å) and three longer (2.43 Å) Rh–P bond lengths. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are one shorter (2.85 Å) and two longer (2.89 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.31–2.54 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ca, four equivalent Rh, and four P atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Rh–P bond lengths. In the fifth Rh site, Rh is bonded in a distorted single-bond geometry to six Rh and five P atoms. There are one shorter (2.29 Å) and four longer (2.79 Å) Rh–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(PRh)2 by Materials Project

CaRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent P atoms. All Ca–Rh bond lengths are 3.16 Å. All Ca–P bond lengths are 3.09 Å. Rh is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent P atoms. All Rh–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Rh, and one P atom. The P–P bond length is 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6P19Rh30 by Materials Project

Ca6Rh30P19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six Rh and six P atoms to form distorted CaP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent CaP6Rh6 cuboctahedra. There are a spread of Ca–Rh bond distances ranging from 3.06–3.10 Å. There are a spread of Ca–P bond distances ranging from 2.98–3.02 Å. In the second Ca site, Ca is bonded to six Rh and six P atoms to form distorted CaP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent CaP6Rh6 cuboctahedra. There are a spread of Ca–Rh bond distances ranging from 3.07–3.11 Å. There are a spread of Ca–P bond distances ranging from 2.99–3.02 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.38–2.55 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four CaP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one CaP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.32–2.47 Å. In the third Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four CaP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one CaP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.35–2.51 Å. In the fourth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.51 Å. In the fifth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.51 Å. In the sixth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.36–2.49 Å. In the seventh Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.35–2.49 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.53 Å. In the ninth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.55 Å. In the tenth Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.37 Å) and four longer (2.55 Å) Rh–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the seventh P site, P is bonded in a distorted octahedral geometry to six Rh atoms.

36 MATERIALS SCIENCE↗